3-{[(1-cyclobutylethyl)amino]methyl}-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 609304
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(C1CCC1)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(C1CCC1)C)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-15(16-6-5-7-16)24-13-17-12-19-20(25-21(17)28-2)14-26(22(19)27)11-9-18-8-3-4-10-23-18/h3-4,8,10,12,15-16,24H,5-7,9,11,13-14H2,1-2H3
• InChIKey: LBTAHGDBZZSTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-cyclobutylethyl)amino]methyl}-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-{[(1-cyclobutylethyl)amino]methyl}-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-{[(1-cyclobutylethyl)amino]methyl}-2-methoxy-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 14.009113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5814933
• LogD (pH = 7.4): 1.0901327
• Log P: 2.3484063
• 摩尔折射率: 108.4247 cm^3
• 极化性: 41.955887 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.42
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8